Topic: compchem Goto Github
Some thing interesting about compchem
Some thing interesting about compchem
compchem,Gaussian software job automation. But can be modified for other computational softwares also.
User: aritraroy24
compchem,Searching for structural similarities across billions of molecules in milliseconds
User: ashvardanian
Home Page: https://ashvardanian.com/posts/usearch-molecules
compchem,Documentation and development website for Avogadro2
Organization: avogadro
Home Page: https://two.avogadro.cc/
compchem,Real time monitoring and visualization of Amber MD simulations
User: cbouy
compchem,Library for reading and writing chemistry files
Organization: chemfiles
Home Page: http://chemfiles.org
compchem,casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
User: clavigne
compchem,A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
User: computationaluniverse
Home Page: https://twitter.com/CompChemNewsBot
compchem,All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Organization: drugbud-suite
Home Page: https://drugbud-suite.github.io/dockm8-web/
compchem,Data used for testing overreact. Includes data related to a manuscript in preparation.
Organization: geem-lab
Home Page: https://geem-lab.github.io/overreact-guide/
compchem,Command line tool to generate restraints for conformational sampling for peptide, five-membered ring and six-membered ring systems.
User: jrihon
Home Page: https://github.com/jrihon/puckers
compchem,Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
User: lauragranmar
compchem,ERC PTEROSOR website
Organization: lcpq
Home Page: https://lcpq.github.io/PTEROSOR
compchem,pip install analoguesplit
User: manas02
compchem,Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.
Organization: maserasgroup-repo
Home Page: https://maserasgroup-repo.github.io/pyssian/
compchem,A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.
Organization: maserasgroup-repo
Home Page: https://maserasgroup-repo.github.io/pyssian-utils/
compchem,Workflow tools for high-throughput QC calculations
Organization: matta-research-group
compchem,A collection of notebooks and scripts for the prediction of follow-up compounds in
User: matteoferla
compchem,QSARtuna: QSAR model building with the optuna framework
Organization: molecularai
compchem,Chef Mike's Nanome Plugin Cookbook
Organization: nanome-ai
compchem,Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Organization: openchemistry
Home Page: https://two.avogadro.cc/
compchem,Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Organization: openchemistry
Home Page: https://two.avogadro.cc/
compchem,Python input file generators for Avogadro 2
Organization: openchemistry
compchem,Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Organization: patonlab
Home Page: http://www.patonlab.colostate.edu
compchem,Python tools for automating routine tasks encountered when running quantum chemistry computations.
Organization: qchasm
Home Page: https://aarontools.readthedocs.io/en/latest/
compchem,A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.
User: rossanot
compchem,A computational chemistry course for pre-college and pre-calculus students, with code.
Organization: wc3m
Home Page: https://wc3m.github.io/
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